ACCESSION: MSBNK-HBM4EU-HB003757
RECORD_TITLE: Aspercolorin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 86
CH$NAME: Aspercolorin
CH$NAME: 14-benzyl-19-methoxy-2,8,12,15-tetrazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-triene-3,9,13,16-tetrone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H28N4O5
CH$EXACT_MASS: 464.2060
CH$SMILES: COC1=CC2=C(C=C1)NC(=O)C3CCCN3C(=O)CCNC(=O)C(NC2=O)CC4=CC=CC=C4
CH$IUPAC: InChI=1S/C25H28N4O5/c1-34-17-9-10-19-18(15-17)23(31)28-20(14-16-6-3-2-4-7-16)24(32)26-12-11-22(30)29-13-5-8-21(29)25(33)27-19/h2-4,6-7,9-10,15,20-21H,5,8,11-14H2,1H3,(H,26,32)(H,27,33)(H,28,31)
CH$LINK: CAS
29123-52-2
CH$LINK: PUBCHEM
CID:101982325
CH$LINK: INCHIKEY
KABHYYPZHZXPIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
32820044
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.757 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 465.2133
MS$FOCUSED_ION: PRECURSOR_M/Z 465.2132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7982286.074951
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-014j-0293000000-2ec41f6bd15e6e29617a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.1388 CH17N2+ 1 57.1386 2.43
70.065 C4H8N+ 1 70.0651 -1.19
120.0807 C8H10N+ 1 120.0808 -0.86
124.0755 C7H10NO+ 1 124.0757 -1.2
132.0808 C9H10N+ 1 132.0808 -0.17
141.1022 C7H13N2O+ 1 141.1022 -0.35
150.055 C8H8NO2+ 1 150.055 0.52
152.0704 C8H10NO2+ 1 152.0706 -1.15
165.103 C9H13N2O+ 1 165.1022 4.31
169.0972 C8H13N2O2+ 1 169.0972 0.33
174.0914 C11H12NO+ 1 174.0913 0.18
177.1019 C10H13N2O+ 1 177.1022 -1.94
178.0497 C9H8NO3+ 1 178.0499 -0.99
191.1177 C11H15N2O+ 1 191.1179 -0.96
219.1128 C12H15N2O2+ 1 219.1128 0
221.0919 C11H13N2O3+ 1 221.0921 -0.65
247.1074 C13H15N2O3+ 1 247.1077 -1.26
269.1282 C16H17N2O2+ 1 269.1285 -1.04
289.1176 C15H17N2O4+ 1 289.1183 -2.47
300.1345 C16H18N3O3+ 2 300.1343 0.81
301.1184 C16H17N2O4+ 1 301.1183 0.28
318.1445 C16H20N3O4+ 1 318.1448 -1.17
328.1291 C17H18N3O4+ 2 328.1292 -0.33
368.1603 C20H22N3O4+ 2 368.1605 -0.39
396.156 C21H22N3O5+ 1 396.1554 1.54
447.2033 C25H27N4O4+ 1 447.2027 1.4
465.2127 C25H29N4O5+ 1 465.2132 -1.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.1388 3403.8 10
70.065 26151 78
120.0807 50080.6 150
124.0755 22996.9 68
132.0808 2307.4 6
141.1022 31226.7 93
150.055 18189.4 54
152.0704 10921 32
165.103 6637.1 19
169.0972 4787.2 14
174.0914 10272.4 30
177.1019 7277 21
178.0497 8098.1 24
191.1177 17870.2 53
219.1128 309815.9 928
221.0919 19344.3 57
247.1074 333422.5 999
269.1282 49044.9 146
289.1176 5774.1 17
300.1345 6755.3 20
301.1184 22782.6 68
318.1445 198848.9 595
328.1291 10633.9 31
368.1603 42036.7 125
396.156 7680.7 23
447.2033 3263.4 9
465.2127 48953.8 146
//
